1,2-Butadiene, 3-methyl-

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas129.07 ± 0.57kJ/molCcrSteele, Chirico, et al., 1990ALS
Δfgas129.1kJ/molN/AGood, 1969Value computed using ΔfHliquid° value of 101.2±0.5 kj/mol from Good, 1969 and ΔvapH° value of 27.9 kj/mol from missing citation.; DRB
Quantity Value Units Method Reference Comment
gas321.21J/mol*KN/AMesserly J.F., 1970GT

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
38.2050.Thermodynamics Research Center, 1997GT
55.62100.
69.75150.
82.12200.
99.38273.15
105.25298.15
105.68300.
128.46400.
149.03500.
166.94600.
182.47700.
196.0800.
207.7900.
217.91000.
226.81100.
234.51200.
241.11300.
246.81400.
251.81500.

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid101.2 ± 0.50kJ/molCcbGood, 1969ALS
Quantity Value Units Method Reference Comment
Δcliquid-3212.1 ± 0.42kJ/molCcbGood, 1969Corresponding Δfliquid = 101.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid231.79J/mol*KN/AMesserly, Todd, et al., 1970DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
152.42298.15Messerly, Todd, et al., 1970T = 12 to 320 K.; DH
151.1298.15Good, 1969DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil312. ± 3.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus159.510KN/AStreiff, Schultz, et al., 1957Uncertainty assigned by TRC = 0.03 K; TRC
Tfus159.510KN/AStreiff, Schultz, et al., 1957Uncertainty assigned by TRC = 0.02 K; TRC
Tfus159.520KN/AStreiff, Schultz, et al., 1957Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Ttriple159.53KN/AMesserly, Todd, et al., 1970, 2Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Δvap27.90 ± 0.28kJ/molVSteele, Chirico, et al., 1990ALS
Δvap28.kJ/molN/AReid, 1972AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
31.240.AStephenson and Malanowski, 1987Based on data from 227. to 253. K.; AC
29.9267.AStephenson and Malanowski, 1987Based on data from 252. to 323. K.; AC
31.6230.IPOsborn and Douslin, 1969Based on data from 213. to 242. K.; AC
29.291.EBOsborn and Douslin, 1969Based on data from 274. to 319. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
213.14 to 242.224.415721249.41-29.226Osborn and Douslin, 1969Coefficents calculated by NIST from author's data.
273.73 to 319.194.073321106.62-41.93Osborn and Douslin, 1969Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
7.9563159.53Messerly, Todd, et al., 1970DH
7.95159.5Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
49.873159.53Messerly, Todd, et al., 1970DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C5H8+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.9EIHarris, McKinnon, et al., 1979 
8.95 ± 0.02PEBieri, Burger, et al., 1977 
8.95PEBrogli, Crandall, et al., 1973Vertical value

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Steele, Chirico, et al., 1990
Steele, W.V.; Chirico, R.D.; Nguyen, A.; Hossenlopp, I.A.; Smith, N.K., Determination of ideal-gas enthalpies of formation for key compounds, Am. Inst. Chem. Eng. Symp. Ser. (AIChE Symp. Ser.), 1990, 138-154. [all data]

Good, 1969
Good, W.D., 3-Methyl-1,2-butadiene: Enthalpies of combustion and formation, J. Chem. Eng. Data, 1969, 14, 480-481. [all data]

Messerly J.F., 1970
Messerly J.F., Chemical thermodynamic properties of the pentadienes. Third law studies, J. Chem. Eng. Data, 1970, 15, 227-232. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Messerly, Todd, et al., 1970
Messerly, J.F.; Todd, S.S.; Guthrie, G.B., Chemical thermodynamic properties of the pentadienes, J. Chem. Eng. Data, 1970, 15, 227-232. [all data]

Streiff, Schultz, et al., 1957
Streiff, A.J.; Schultz, L.H.; Hulme, A.R.; Tucker, J.A.; Krouskop, N.C.; Rossini, F.D., Purification, Purity, and Freezing Points of 20 API Standard API Research Hydrocarbons, Anal. Chem., 1957, 29, 361. [all data]

Messerly, Todd, et al., 1970, 2
Messerly, J.F.; Todd, S.S.; Guthrie, G.B., Chemical thermodynamic properties of the pentadienes. Third law studies., J. Chem. Eng. Data, 1970, 15, 227-32. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Osborn and Douslin, 1969
Osborn, Ann G.; Douslin, Donald R., Vapor pressure relations for the seven pentadienes, J. Chem. Eng. Data, 1969, 14, 2, 208-209, https://doi.org/10.1021/je60041a010 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Harris, McKinnon, et al., 1979
Harris, D.; McKinnon, S.; Boyd, R.K., The origins of the base peak in the electron impact spectrum of limonene, Org. Mass Spectrom., 1979, 14, 265. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Brogli, Crandall, et al., 1973
Brogli, F.; Crandall, J.K.; Heilbronner, E.; Kloster-Jensen, E.; Sojka, S.A., The photoelectron spectra of methyl-substituted allenes and of tetramethyl-bisallenyl, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 455. [all data]


Notes

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